(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C23H25BrN2O2 — CID 126227891

IUPAC(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESCC[C@H](C)Oc1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1Br
InChIInChI=1S/C23H25BrN2O2/c1-3-17(2)28-22-12-11-19(15-21(22)24)14-20(16-25)23(27)26-13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,17H,3,7,10,13H2,1-2H3,(H,26,27)/b20-14-/t17-/m0/s1
InChIKeyUWTRKBFRTMKPRH-PNWWAVQQSA-N
MW441.37 g/mol
LogP5.28
Rot. Bonds9

About (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126227891) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126227891
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC Name(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESCC[C@H](C)Oc1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1Br
InChIInChI=1S/C23H25BrN2O2/c1-3-17(2)28-22-12-11-19(15-21(22)24)14-20(16-25)23(27)26-13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,17H,3,7,10,13H2,1-2H3,(H,26,27)/b20-14-/t17-/m0/s1
InChIKeyUWTRKBFRTMKPRH-PNWWAVQQSA-N
XLogP5.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126226825
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183866
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126227665
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236058
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237573
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183894
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246328
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126227891) is (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is CC[C@H](C)Oc1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1Br.
What is the InChIKey of (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is UWTRKBFRTMKPRH-PNWWAVQQSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c1-3-17(2)28-22-12-11-19(15-21(22)24)14-20(16-25)23(27)26-13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,17H,3,7,10,13H2,1-2H3,(H,26,27)/b20-14-/t17-/m0/s1.
What are the key properties of (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 441.37 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126227891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).